GENERAL INFO

Title: 000077883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -481.042869407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6423 0.0425 0.0002 5.6425

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5422 -65.2284 -74.7277 0.2380 0.0013 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -481.042870102 Eh
Zero-point correction 0.207342 Eh
Thermal correction to Energy 0.219294 Eh
Thermal correction to Enthalpy 0.220238 Eh
Thermal correction to Gibbs Free Energy 0.169672 Eh
Sum of electronic and zero-point Energies -480.835528 Eh
Sum of electronic and thermal Energies -480.823576 Eh
Sum of electronic and thermal Enthalpies -480.822632 Eh
Sum of electronic and thermal Free Energies -480.873198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6424 0.0255 -0.0003 5.6425

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1462 -65.2272 -74.7277 -0.1490 0.0017 0.0000

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